[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate

C19H16Cl2F3NO4 — CID 3275818

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16Cl2F3NO4/c1-10(29-18(27)11(2)28-14-6-4-13(20)5-7-14)17(26)25-16-9-12(19(22,23)24)3-8-15(16)21/h3-11H,1-2H3,(H,25,26)
InChIKeySBXYDYMJHLYBTE-UHFFFAOYSA-N
MW450.24 g/mol
LogP5.35
Rot. Bonds6

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate (PubChem CID 3275818) has the molecular formula C19H16Cl2F3NO4 and a molecular weight of 450.24 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
PubChem CID3275818
Molecular FormulaC19H16Cl2F3NO4
Molecular Weight450.24 g/mol
Exact Mass449.04
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16Cl2F3NO4/c1-10(29-18(27)11(2)28-14-6-4-13(20)5-7-14)17(26)25-16-9-12(19(22,23)24)3-8-15(16)21/h3-11H,1-2H3,(H,25,26)
InChIKeySBXYDYMJHLYBTE-UHFFFAOYSA-N
XLogP5.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 1019991
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)propanamide
CID 53266514
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)propanamide
CID 8012046
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
N-(3-chloro-2-methylphenyl)-4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 4055440
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate (CID 3275818) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate is CC(OC(=O)C(C)Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate?
The InChIKey is SBXYDYMJHLYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4/c1-10(29-18(27)11(2)28-14-6-4-13(20)5-7-14)17(26)25-16-9-12(19(22,23)24)3-8-15(16)21/h3-11H,1-2H3,(H,25,26).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate has a molecular weight of 450.24 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 3275818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).